3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole

C21H28BNO4 — CID 89290234

IUPAC3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole
SMILESC=C1OB(c2[nH]c3cc(COOC)ccc3c2C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H28BNO4/c1-14-21(2,3)27-22(26-14)20-19(16-8-6-5-7-9-16)17-11-10-15(13-25-24-4)12-18(17)23-20/h10-12,16,23H,1,5-9,13H2,2-4H3
InChIKeyPHNCSPMKSZUUCQ-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.33
Rot. Bonds5

About 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole

3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole (PubChem CID 89290234) has the molecular formula C21H28BNO4 and a molecular weight of 369.27 g/mol. Its IUPAC name is 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole.

Molecular Properties

Compound Name3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole
PubChem CID89290234
Molecular FormulaC21H28BNO4
Molecular Weight369.27 g/mol
Exact Mass369.21
IUPAC Name3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole
SMILESC=C1OB(c2[nH]c3cc(COOC)ccc3c2C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H28BNO4/c1-14-21(2,3)27-22(26-14)20-19(16-8-6-5-7-9-16)17-11-10-15(13-25-24-4)12-18(17)23-20/h10-12,16,23H,1,5-9,13H2,2-4H3
InChIKeyPHNCSPMKSZUUCQ-UHFFFAOYSA-N
XLogP4.33
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole?
The IUPAC name of 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole (CID 89290234) is 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole.
What is the SMILES notation for 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole?
The canonical SMILES for 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole is C=C1OB(c2[nH]c3cc(COOC)ccc3c2C2CCCCC2)OC1(C)C.
What is the InChIKey of 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole?
The InChIKey is PHNCSPMKSZUUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO4/c1-14-21(2,3)27-22(26-14)20-19(16-8-6-5-7-9-16)17-11-10-15(13-25-24-4)12-18(17)23-20/h10-12,16,23H,1,5-9,13H2,2-4H3.
What are the key properties of 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole?
3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole has a molecular weight of 369.27 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole is sourced from PubChem (CID 89290234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).